phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide   Click here for help

GtoPdb Ligand ID: 6564

Synonyms: compound 15 [PMID:20038105] [1]
Compound class: Synthetic organic
Comment: This compound is an inhibitor of furin and furin-like proprotein convertases [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 10
Rotatable bonds 24
Topological polar surface area 295.07
Molecular weight 678.41
XLogP 0.79
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES NC(=NCCCC(C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(C(C)C)NC(=O)C(NC(=O)Cc1ccccc1)CCCN=C(N)N)N
Isomeric SMILES NC(=NCCC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCN=C(N)N)N
InChI InChI=1S/C33H50N12O4/c1-20(2)27(45-30(48)25(11-7-17-41-33(38)39)43-26(46)18-21-8-4-3-5-9-21)31(49)44-24(10-6-16-40-32(36)37)29(47)42-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,27-/m0/s1
InChI Key YGMAIAXBJLVVLI-KLJDGLGGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-N-[(4-carbamimidoylphenyl)methyl]-5-[(diaminomethylidene)amino]-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-(2-phenylacetamido)pentanamido]-3-methylbutanamido]pentanamide
Synonyms Click here for help
compound 15 [PMID:20038105] [1]
Database Links Click here for help
ChEMBL Ligand CHEMBL566340
GtoPdb PubChem SID 178103178
PubChem CID 45486355
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